3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one

C17H22N2O2 — CID 43782012

IUPAC3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one
SMILESCc1c(C(C)NC2CCCCNC2=O)oc2ccccc12
InChIInChI=1S/C17H22N2O2/c1-11-13-7-3-4-9-15(13)21-16(11)12(2)19-14-8-5-6-10-18-17(14)20/h3-4,7,9,12,14,19H,5-6,8,10H2,1-2H3,(H,18,20)
InChIKeyFDRJMTOINASCBN-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.06
Rot. Bonds3

About 3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one

3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one (PubChem CID 43782012) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one
PubChem CID43782012
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one
SMILESCc1c(C(C)NC2CCCCNC2=O)oc2ccccc12
InChIInChI=1S/C17H22N2O2/c1-11-13-7-3-4-9-15(13)21-16(11)12(2)19-14-8-5-6-10-18-17(14)20/h3-4,7,9,12,14,19H,5-6,8,10H2,1-2H3,(H,18,20)
InChIKeyFDRJMTOINASCBN-UHFFFAOYSA-N
XLogP3.06
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]cyclohexan-1-amine
CID 43761485
3-(1-naphthalen-1-ylethylamino)piperidin-2-one
CID 62094476
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
CID 81360127
N-(dicyclopropylmethyl)-1-(3-methyl-1-benzofuran-2-yl)ethanamine
CID 43768499
3-[1-(2-fluorophenyl)ethylamino]piperidin-2-one
CID 55033727
1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 129398656
3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one
CID 82705335
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine
CID 103930642
2,6-dimethyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidin-1-amine
CID 83009316
3-methoxy-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]cyclopentan-1-amine
CID 103082873
3-(1-naphthalen-2-ylethylamino)piperidin-2-one
CID 62092100

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one?
The IUPAC name of 3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one (CID 43782012) is 3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one.
What is the SMILES notation for 3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one?
The canonical SMILES for 3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one is Cc1c(C(C)NC2CCCCNC2=O)oc2ccccc12.
What is the InChIKey of 3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one?
The InChIKey is FDRJMTOINASCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-13-7-3-4-9-15(13)21-16(11)12(2)19-14-8-5-6-10-18-17(14)20/h3-4,7,9,12,14,19H,5-6,8,10H2,1-2H3,(H,18,20).
What are the key properties of 3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one?
3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one has a molecular weight of 286.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one is sourced from PubChem (CID 43782012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).